src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LJEwald
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwjidx0A,vdwjidx0B;
  84     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  85     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  93     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  94     _fjsp_v2r8           c6grid_00;
  95     real                 *vdwgridparam;
  96     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  97     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
  98     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
  99     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 100     real             *ewtab;
 101     _fjsp_v2r8       itab_tmp;
 102     _fjsp_v2r8       dummy_mask,cutoff_mask;
 103     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 104     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 105     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 106
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123     vdwgridparam     = fr->ljpme_c6grid;
 124     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 125     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 126     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 127
 128     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 129     ewtab            = fr->ic->tabq_coul_FDV0;
 130     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 131     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff_scalar   = fr->rcoulomb;
 135     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 136     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 137
 138     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 139     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 165
 166         fix0             = _fjsp_setzero_v2r8();
 167         fiy0             = _fjsp_setzero_v2r8();
 168         fiz0             = _fjsp_setzero_v2r8();
 169
 170         /* Load parameters for i particles */
 171         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 172         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 173
 174         /* Reset potential sums */
 175         velecsum         = _fjsp_setzero_v2r8();
 176         vvdwsum          = _fjsp_setzero_v2r8();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187
 188             /* load j atom coordinates */
 189             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 194             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 195             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 196
 197             /* Calculate squared distance and things based on it */
 198             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 199
 200             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 201
 202             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 203
 204             /* Load parameters for j particles */
 205             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 206             vdwjidx0A        = 2*vdwtype[jnrA+0];
 207             vdwjidx0B        = 2*vdwtype[jnrB+0];
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 214             {
 215
 216             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 220             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 221                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 222
 223             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 224                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 225
 226             /* EWALD ELECTROSTATICS */
 227
 228             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 229             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 230             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 231             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 232             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 233
 234             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 235             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 236             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 237             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 238             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 239             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 240             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 241             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 242             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 243             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 244
 245             /* Analytical LJ-PME */
 246             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 247             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 248             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 249             exponent         = gmx_simd_exp_d(ewcljrsq);
 250             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 251             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 252             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 253             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 254             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 255             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 256                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 257             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 258             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 259
 260             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 261
 262             /* Update potential sum for this i atom from the interaction with this j atom. */
 263             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 264             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 265             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 266             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 267
 268             fscal            = _fjsp_add_v2r8(felec,fvdw);
 269
 270             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 271
 272             /* Update vectorial force */
 273             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 274             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 275             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 276
 277             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 278
 279             }
 280
 281             /* Inner loop uses 79 flops */
 282         }
 283
 284         if(jidx<j_index_end)
 285         {
 286
 287             jnrA             = jjnr[jidx];
 288             j_coord_offsetA  = DIM*jnrA;
 289
 290             /* load j atom coordinates */
 291             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 292                                               &jx0,&jy0,&jz0);
 293
 294             /* Calculate displacement vector */
 295             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 296             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 297             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 298
 299             /* Calculate squared distance and things based on it */
 300             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 301
 302             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 303
 304             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 305
 306             /* Load parameters for j particles */
 307             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 308             vdwjidx0A        = 2*vdwtype[jnrA+0];
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 315             {
 316
 317             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 318
 319             /* Compute parameters for interactions between i and j atoms */
 320             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 321             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 322                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 323
 324             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 325                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 326
 327             /* EWALD ELECTROSTATICS */
 328
 329             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 330             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 331             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 332             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 333             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 334
 335             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 336             ewtabD           = _fjsp_setzero_v2r8();
 337             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 338             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 339             ewtabFn          = _fjsp_setzero_v2r8();
 340             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 341             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 342             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 343             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 344             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 345
 346             /* Analytical LJ-PME */
 347             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 348             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 349             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 350             exponent         = gmx_simd_exp_d(ewcljrsq);
 351             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 352             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 353             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 354             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
 355             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 356             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 357                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 358             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 359             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 360
 361             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 365             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 366             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 367             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 368             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 369             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 370
 371             fscal            = _fjsp_add_v2r8(felec,fvdw);
 372
 373             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 374
 375             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 376
 377             /* Update vectorial force */
 378             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 379             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 380             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 381
 382             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 383
 384             }
 385
 386             /* Inner loop uses 79 flops */
 387         }
 388
 389         /* End of innermost loop */
 390
 391         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 392                                               f+i_coord_offset,fshift+i_shift_offset);
 393
 394         ggid                        = gid[iidx];
 395         /* Update potential energies */
 396         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 397         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 398
 399         /* Increment number of inner iterations */
 400         inneriter                  += j_index_end - j_index_start;
 401
 402         /* Outer loop uses 9 flops */
 403     }
 404
 405     /* Increment number of outer iterations */
 406     outeriter        += nri;
 407
 408     /* Update outer/inner flops */
 409
 410     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*79);
 411 }
 412 /*
 413  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
 414  * Electrostatics interaction: Ewald
 415  * VdW interaction:            LJEwald
 416  * Geometry:                   Particle-Particle
 417  * Calculate force/pot:        Force
 418  */
 419 void
 420 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
 421                     (t_nblist                    * gmx_restrict       nlist,
 422                      rvec                        * gmx_restrict          xx,
 423                      rvec                        * gmx_restrict          ff,
 424                      t_forcerec                  * gmx_restrict          fr,
 425                      t_mdatoms                   * gmx_restrict     mdatoms,
 426                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 427                      t_nrnb                      * gmx_restrict        nrnb)
 428 {
 429     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 430      * just 0 for non-waters.
 431      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 432      * jnr indices corresponding to data put in the four positions in the SIMD register.
 433      */
 434     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 435     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 436     int              jnrA,jnrB;
 437     int              j_coord_offsetA,j_coord_offsetB;
 438     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 439     real             rcutoff_scalar;
 440     real             *shiftvec,*fshift,*x,*f;
 441     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 442     int              vdwioffset0;
 443     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 444     int              vdwjidx0A,vdwjidx0B;
 445     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 446     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 447     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 448     real             *charge;
 449     int              nvdwtype;
 450     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 451     int              *vdwtype;
 452     real             *vdwparam;
 453     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 454     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 455     _fjsp_v2r8           c6grid_00;
 456     real                 *vdwgridparam;
 457     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 458     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 459     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 460     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 461     real             *ewtab;
 462     _fjsp_v2r8       itab_tmp;
 463     _fjsp_v2r8       dummy_mask,cutoff_mask;
 464     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 465     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 466     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 467
 468     x                = xx[0];
 469     f                = ff[0];
 470
 471     nri              = nlist->nri;
 472     iinr             = nlist->iinr;
 473     jindex           = nlist->jindex;
 474     jjnr             = nlist->jjnr;
 475     shiftidx         = nlist->shift;
 476     gid              = nlist->gid;
 477     shiftvec         = fr->shift_vec[0];
 478     fshift           = fr->fshift[0];
 479     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 480     charge           = mdatoms->chargeA;
 481     nvdwtype         = fr->ntype;
 482     vdwparam         = fr->nbfp;
 483     vdwtype          = mdatoms->typeA;
 484     vdwgridparam     = fr->ljpme_c6grid;
 485     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 486     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 487     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 488
 489     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 490     ewtab            = fr->ic->tabq_coul_F;
 491     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 492     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 493
 494     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 495     rcutoff_scalar   = fr->rcoulomb;
 496     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 497     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 498
 499     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 500     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 501
 502     /* Avoid stupid compiler warnings */
 503     jnrA = jnrB = 0;
 504     j_coord_offsetA = 0;
 505     j_coord_offsetB = 0;
 506
 507     outeriter        = 0;
 508     inneriter        = 0;
 509
 510     /* Start outer loop over neighborlists */
 511     for(iidx=0; iidx<nri; iidx++)
 512     {
 513         /* Load shift vector for this list */
 514         i_shift_offset   = DIM*shiftidx[iidx];
 515
 516         /* Load limits for loop over neighbors */
 517         j_index_start    = jindex[iidx];
 518         j_index_end      = jindex[iidx+1];
 519
 520         /* Get outer coordinate index */
 521         inr              = iinr[iidx];
 522         i_coord_offset   = DIM*inr;
 523
 524         /* Load i particle coords and add shift vector */
 525         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 526
 527         fix0             = _fjsp_setzero_v2r8();
 528         fiy0             = _fjsp_setzero_v2r8();
 529         fiz0             = _fjsp_setzero_v2r8();
 530
 531         /* Load parameters for i particles */
 532         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 533         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 534
 535         /* Start inner kernel loop */
 536         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 537         {
 538
 539             /* Get j neighbor index, and coordinate index */
 540             jnrA             = jjnr[jidx];
 541             jnrB             = jjnr[jidx+1];
 542             j_coord_offsetA  = DIM*jnrA;
 543             j_coord_offsetB  = DIM*jnrB;
 544
 545             /* load j atom coordinates */
 546             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 547                                               &jx0,&jy0,&jz0);
 548
 549             /* Calculate displacement vector */
 550             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 551             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 552             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 553
 554             /* Calculate squared distance and things based on it */
 555             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 556
 557             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 558
 559             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 560
 561             /* Load parameters for j particles */
 562             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 563             vdwjidx0A        = 2*vdwtype[jnrA+0];
 564             vdwjidx0B        = 2*vdwtype[jnrB+0];
 565
 566             /**************************
 567              * CALCULATE INTERACTIONS *
 568              **************************/
 569
 570             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 571             {
 572
 573             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 574
 575             /* Compute parameters for interactions between i and j atoms */
 576             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 577             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 578                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 579
 580             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 581                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 582
 583             /* EWALD ELECTROSTATICS */
 584
 585             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 586             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 587             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 588             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 589             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 590
 591             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 592                                          &ewtabF,&ewtabFn);
 593             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 594             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 595
 596             /* Analytical LJ-PME */
 597             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 598             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 599             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 600             exponent         = gmx_simd_exp_d(ewcljrsq);
 601             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 602             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 603             /* f6A = 6 * C6grid * (1 - poly) */
 604             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
 605             /* f6B = C6grid * exponent * beta^6 */
 606             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 607             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 608             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 609
 610             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 611
 612             fscal            = _fjsp_add_v2r8(felec,fvdw);
 613
 614             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 615
 616             /* Update vectorial force */
 617             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 618             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 619             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 620
 621             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 622
 623             }
 624
 625             /* Inner loop uses 64 flops */
 626         }
 627
 628         if(jidx<j_index_end)
 629         {
 630
 631             jnrA             = jjnr[jidx];
 632             j_coord_offsetA  = DIM*jnrA;
 633
 634             /* load j atom coordinates */
 635             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 636                                               &jx0,&jy0,&jz0);
 637
 638             /* Calculate displacement vector */
 639             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 640             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 641             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 642
 643             /* Calculate squared distance and things based on it */
 644             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 645
 646             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 647
 648             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 649
 650             /* Load parameters for j particles */
 651             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 652             vdwjidx0A        = 2*vdwtype[jnrA+0];
 653
 654             /**************************
 655              * CALCULATE INTERACTIONS *
 656              **************************/
 657
 658             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 659             {
 660
 661             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 662
 663             /* Compute parameters for interactions between i and j atoms */
 664             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 665             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 666                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 667
 668             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 669                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 670
 671             /* EWALD ELECTROSTATICS */
 672
 673             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 674             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 675             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 676             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 677             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 678
 679             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 680             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 681             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 682
 683             /* Analytical LJ-PME */
 684             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 685             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 686             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 687             exponent         = gmx_simd_exp_d(ewcljrsq);
 688             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 689             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 690             /* f6A = 6 * C6grid * (1 - poly) */
 691             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
 692             /* f6B = C6grid * exponent * beta^6 */
 693             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 694             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 695             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 696
 697             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 698
 699             fscal            = _fjsp_add_v2r8(felec,fvdw);
 700
 701             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 702
 703             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 704
 705             /* Update vectorial force */
 706             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 707             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 708             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 709
 710             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 711
 712             }
 713
 714             /* Inner loop uses 64 flops */
 715         }
 716
 717         /* End of innermost loop */
 718
 719         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 720                                               f+i_coord_offset,fshift+i_shift_offset);
 721
 722         /* Increment number of inner iterations */
 723         inneriter                  += j_index_end - j_index_start;
 724
 725         /* Outer loop uses 7 flops */
 726     }
 727
 728     /* Increment number of outer iterations */
 729     outeriter        += nri;
 730
 731     /* Update outer/inner flops */
 732
 733     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 734 }